N-[(2R)-butan-2-yl]-5-chloro-4-methyl-2-pentoxybenzenesulfonamide

C16H26ClNO3S — CID 42065856

IUPACN-[(2R)-butan-2-yl]-5-chloro-4-methyl-2-pentoxybenzenesulfonamide
SMILESCCCCCOc1cc(C)c(Cl)cc1S(=O)(=O)N[C@H](C)CC
InChIInChI=1S/C16H26ClNO3S/c1-5-7-8-9-21-15-10-12(3)14(17)11-16(15)22(19,20)18-13(4)6-2/h10-11,13,18H,5-9H2,1-4H3/t13-/m1/s1
InChIKeyBNZYWQPZYNVCFU-CYBMUJFWSA-N
MW347.91 g/mol
LogP4.29
Rot. Bonds9

About N-[(2R)-butan-2-yl]-5-chloro-4-methyl-2-pentoxybenzenesulfonamide

N-[(2R)-butan-2-yl]-5-chloro-4-methyl-2-pentoxybenzenesulfonamide (PubChem CID 42065856) has the molecular formula C16H26ClNO3S and a molecular weight of 347.91 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-5-chloro-4-methyl-2-pentoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-5-chloro-4-methyl-2-pentoxybenzenesulfonamide
PubChem CID42065856
Molecular FormulaC16H26ClNO3S
Molecular Weight347.91 g/mol
Exact Mass347.13
IUPAC NameN-[(2R)-butan-2-yl]-5-chloro-4-methyl-2-pentoxybenzenesulfonamide
SMILESCCCCCOc1cc(C)c(Cl)cc1S(=O)(=O)N[C@H](C)CC
InChIInChI=1S/C16H26ClNO3S/c1-5-7-8-9-21-15-10-12(3)14(17)11-16(15)22(19,20)18-13(4)6-2/h10-11,13,18H,5-9H2,1-4H3/t13-/m1/s1
InChIKeyBNZYWQPZYNVCFU-CYBMUJFWSA-N
XLogP4.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.91
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-butan-2-yl]-3-butoxy-4-chlorobenzenesulfonamide
CID 42065850
5-chloro-4-methyl-2-propoxy-N-propylbenzenesulfonamide
CID 15943823
4-chloro-2,5-dimethyl-N-octan-2-ylbenzenesulfonamide
CID 19684239
5-chloro-2-ethoxy-N-[(2S)-1-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
CID 42034386
5-chloro-N-cyclopentyl-4-methyl-2-propoxybenzenesulfonamide
CID 7314568
2-butoxy-5-chloro-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 40793368
N-[(2R)-butan-2-yl]-2-methoxy-4-methyl-5-propan-2-ylbenzenesulfonamide
CID 39845386
N-butan-2-yl-2-chloro-4-methylbenzenesulfonamide
CID 47142063
5-chloro-4-methyl-N-[(1R,2R)-2-methylcyclohexyl]-2-propoxybenzenesulfonamide
CID 124680601
2,5-dimethyl-4-pentoxybenzenesulfonyl chloride
CID 43134383
2,5-dimethyl-4-octoxybenzenesulfonyl chloride
CID 43134384
4-heptoxy-2,5-dimethylbenzenesulfonyl chloride
CID 43247011

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-5-chloro-4-methyl-2-pentoxybenzenesulfonamide?
The IUPAC name of N-[(2R)-butan-2-yl]-5-chloro-4-methyl-2-pentoxybenzenesulfonamide (CID 42065856) is N-[(2R)-butan-2-yl]-5-chloro-4-methyl-2-pentoxybenzenesulfonamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-5-chloro-4-methyl-2-pentoxybenzenesulfonamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-5-chloro-4-methyl-2-pentoxybenzenesulfonamide is CCCCCOc1cc(C)c(Cl)cc1S(=O)(=O)N[C@H](C)CC.
What is the InChIKey of N-[(2R)-butan-2-yl]-5-chloro-4-methyl-2-pentoxybenzenesulfonamide?
The InChIKey is BNZYWQPZYNVCFU-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H26ClNO3S/c1-5-7-8-9-21-15-10-12(3)14(17)11-16(15)22(19,20)18-13(4)6-2/h10-11,13,18H,5-9H2,1-4H3/t13-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-5-chloro-4-methyl-2-pentoxybenzenesulfonamide?
N-[(2R)-butan-2-yl]-5-chloro-4-methyl-2-pentoxybenzenesulfonamide has a molecular weight of 347.91 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-5-chloro-4-methyl-2-pentoxybenzenesulfonamide is sourced from PubChem (CID 42065856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).